data_T4I
# 
_chem_comp.id                                    T4I 
_chem_comp.name                                  "1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-19 
_chem_comp.pdbx_modified_date                    2023-12-15 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        468.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T4I 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8I2S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
T4I C10 C1  C 0 1 Y N N N N N 1.515   -2.697 83.163 2.507  0.066  0.247  C10 T4I 1  
T4I C13 C2  C 0 1 Y N N N N N 0.909   -1.376 85.035 1.759  -1.843 -1.007 C13 T4I 2  
T4I C15 C3  C 0 1 Y N N N N N -0.847  -2.428 83.743 0.279  -0.768 0.578  C15 T4I 3  
T4I C17 C4  C 0 1 N N N N N N -0.094  -3.865 81.681 1.016  1.234  1.907  C17 T4I 4  
T4I C21 C5  C 0 1 N N N N N N -2.214  -2.634 83.572 -1.048 -0.722 1.219  C21 T4I 5  
T4I C22 C6  C 0 1 N N N N N N -0.911  -0.274 86.719 -0.265 -3.710 -1.679 C22 T4I 6  
T4I C26 C7  C 0 1 Y N N N N N -5.171  -3.384 85.122 -4.213 -0.741 0.664  C26 T4I 7  
T4I C28 C8  C 0 1 Y N N N N N -5.001  -4.997 86.902 -5.798 -0.535 -1.123 C28 T4I 8  
T4I C1  C9  C 0 1 N N N N N N 5.669   -5.670 82.489 6.743  1.691  -1.549 C1  T4I 9  
T4I C2  C10 C 0 1 N N N N N N 5.384   -5.999 83.954 7.669  0.799  -0.723 C2  T4I 10 
T4I C3  C11 C 0 1 N N N N N N 3.977   -6.532 84.096 6.983  -0.550 -0.473 C3  T4I 11 
T4I C4  C12 C 0 1 N N N N N N 2.994   -5.472 83.610 5.740  -0.282 0.351  C4  T4I 12 
T4I C5  C13 C 0 1 N N N N N N 3.488   -4.472 82.554 4.914  0.873  -0.017 C5  T4I 13 
T4I C6  C14 C 0 1 N N N N N N 4.677   -4.626 81.984 5.391  1.805  -0.908 C6  T4I 14 
T4I C9  C15 C 0 1 N N N N N N 2.628   -3.234 82.238 3.575  1.034  0.569  C9  T4I 15 
T4I C12 C16 C 0 1 Y N N N N N 1.890   -1.906 84.220 2.737  -0.941 -0.699 C12 T4I 16 
T4I C14 C17 C 0 1 Y N N N N N -0.451  -1.643 84.785 0.521  -1.769 -0.382 C14 T4I 17 
T4I C16 C18 C 0 1 Y N N N N N 0.172   -2.977 82.899 1.271  0.153  0.888  C16 T4I 18 
T4I C19 C19 C 0 1 N N N N N N -2.672  -1.309 85.443 -1.687 -2.576 -0.069 C19 T4I 19 
T4I C23 C20 C 0 1 N N N N N N -4.549  -2.309 84.206 -3.294 -1.619 1.474  C23 T4I 20 
T4I C27 C21 C 0 1 Y N N N N N -4.413  -4.024 86.085 -4.959 -1.300 -0.372 C27 T4I 21 
T4I C29 C22 C 0 1 Y N N N N N -6.345  -5.321 86.737 -5.915 0.839  -0.852 C29 T4I 22 
T4I C30 C23 C 0 1 Y N N N N N -7.105  -4.677 85.765 -5.165 1.405  0.209  C30 T4I 23 
T4I C31 C24 C 0 1 Y N N N N N -6.520  -3.707 84.953 -4.305 0.584  0.959  C31 T4I 24 
T4I C32 C25 C 0 1 Y N N N N N -6.928  -6.291 87.549 -6.771 1.661  -1.605 C32 T4I 25 
T4I C33 C26 C 0 1 Y N N N N N -8.268  -6.618 87.386 -6.859 2.988  -1.314 C33 T4I 26 
T4I C34 C27 C 0 1 Y N N N N N -9.028  -5.973 86.414 -6.113 3.546  -0.278 C34 T4I 27 
T4I C35 C28 C 0 1 Y N N N N N -8.447  -5.002 85.603 -5.282 2.779  0.480  C35 T4I 28 
T4I N18 N1  N 0 1 N N N N N N -1.346  -1.098 85.621 -0.494 -2.661 -0.682 N18 T4I 29 
T4I N20 N2  N 0 1 N N N N N N -3.100  -2.085 84.423 -1.967 -1.642 0.853  N20 T4I 30 
T4I O7  O1  O 0 1 N N N N N N 4.997   -4.054 80.750 4.618  2.856  -1.216 O7  T4I 31 
T4I O8  O2  O 0 1 N N N N N N 1.886   -5.420 84.025 5.438  -0.999 1.283  O8  T4I 32 
T4I O11 O3  O 0 1 N N N N N N 2.874   -2.602 81.252 3.346  1.965  1.319  O11 T4I 33 
T4I O24 O4  O 0 1 N N N N N N -2.676  -3.296 82.715 -1.308 0.122  2.055  O24 T4I 34 
T4I O25 O5  O 0 1 N N N N N N -3.444  -0.818 86.194 -2.550 -3.380 -0.363 O25 T4I 35 
T4I H1  H1  H 0 1 N N N N N N 1.187   -0.752 85.871 1.949  -2.615 -1.738 H1  T4I 36 
T4I H2  H2  H 0 1 N N N N N N -0.105  -4.920 81.991 0.674  2.137  1.401  H2  T4I 37 
T4I H3  H3  H 0 1 N N N N N N -1.067  -3.602 81.241 0.252  0.899  2.609  H3  T4I 38 
T4I H4  H4  H 0 1 N N N N N N 0.699   -3.711 80.935 1.938  1.448  2.448  H4  T4I 39 
T4I H5  H5  H 0 1 N N N N N N -1.787  0.077  87.285 0.127  -4.600 -1.186 H5  T4I 40 
T4I H6  H6  H 0 1 N N N N N N -0.258  -0.861 87.381 -1.206 -3.953 -2.173 H6  T4I 41 
T4I H7  H7  H 0 1 N N N N N N -0.355  0.592  86.330 0.454  -3.358 -2.419 H7  T4I 42 
T4I H8  H8  H 0 1 N N N N N N -4.413  -5.495 87.659 -6.370 -0.981 -1.923 H8  T4I 43 
T4I H9  H9  H 0 1 N N N N N N 5.574   -6.585 81.885 7.184  2.684  -1.633 H9  T4I 44 
T4I H10 H10 H 0 1 N N N N N N 6.691   -5.275 82.397 6.631  1.264  -2.545 H10 T4I 45 
T4I H11 H11 H 0 1 N N N N N N 6.099   -6.759 84.303 8.600  0.639  -1.268 H11 T4I 46 
T4I H12 H12 H 0 1 N N N N N N 5.492   -5.088 84.560 7.884  1.281  0.231  H12 T4I 47 
T4I H13 H13 H 0 1 N N N N N N 3.776   -6.765 85.152 6.705  -1.006 -1.423 H13 T4I 48 
T4I H14 H14 H 0 1 N N N N N N 3.865   -7.444 83.491 7.655  -1.212 0.073  H14 T4I 49 
T4I H17 H17 H 0 1 N N N N N N 2.933   -1.702 84.411 3.698  -1.005 -1.189 H17 T4I 50 
T4I H18 H18 H 0 1 N N N N N N -5.075  -1.359 84.384 -3.214 -1.225 2.487  H18 T4I 51 
T4I H19 H19 H 0 1 N N N N N N -4.697  -2.620 83.161 -3.696 -2.632 1.508  H19 T4I 52 
T4I H20 H20 H 0 1 N N N N N N -3.369  -3.774 86.207 -4.871 -2.355 -0.583 H20 T4I 53 
T4I H21 H21 H 0 1 N N N N N N -7.107  -3.207 84.196 -3.720 1.003  1.764  H21 T4I 54 
T4I H22 H22 H 0 1 N N N N N N -6.338  -6.789 88.305 -7.355 1.242  -2.411 H22 T4I 55 
T4I H23 H23 H 0 1 N N N N N N -8.720  -7.372 88.013 -7.518 3.617  -1.894 H23 T4I 56 
T4I H24 H24 H 0 1 N N N N N N -10.070 -6.226 86.289 -6.202 4.602  -0.067 H24 T4I 57 
T4I H25 H25 H 0 1 N N N N N N -9.038  -4.502 84.849 -4.717 3.224  1.285  H25 T4I 58 
T4I H26 H26 H 0 1 N N N N N N 4.365   -3.377 80.541 3.745  2.896  -0.803 H26 T4I 59 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
T4I O7  C6  SING N N 1  
T4I O11 C9  DOUB N N 2  
T4I C17 C16 SING N N 3  
T4I C6  C1  SING N N 4  
T4I C6  C5  DOUB N N 5  
T4I C9  C5  SING N N 6  
T4I C9  C10 SING N N 7  
T4I C1  C2  SING N N 8  
T4I C5  C4  SING N N 9  
T4I O24 C21 DOUB N N 10 
T4I C16 C10 DOUB Y N 11 
T4I C16 C15 SING Y N 12 
T4I C10 C12 SING Y N 13 
T4I C21 C15 SING N N 14 
T4I C21 N20 SING N N 15 
T4I C4  O8  DOUB N N 16 
T4I C4  C3  SING N N 17 
T4I C15 C14 DOUB Y N 18 
T4I C2  C3  SING N N 19 
T4I C23 N20 SING N N 20 
T4I C23 C26 SING N N 21 
T4I C12 C13 DOUB Y N 22 
T4I N20 C19 SING N N 23 
T4I C14 C13 SING Y N 24 
T4I C14 N18 SING N N 25 
T4I C31 C26 DOUB Y N 26 
T4I C31 C30 SING Y N 27 
T4I C26 C27 SING Y N 28 
T4I C19 N18 SING N N 29 
T4I C19 O25 DOUB N N 30 
T4I C35 C30 DOUB Y N 31 
T4I C35 C34 SING Y N 32 
T4I N18 C22 SING N N 33 
T4I C30 C29 SING Y N 34 
T4I C27 C28 DOUB Y N 35 
T4I C34 C33 DOUB Y N 36 
T4I C29 C28 SING Y N 37 
T4I C29 C32 DOUB Y N 38 
T4I C33 C32 SING Y N 39 
T4I C13 H1  SING N N 40 
T4I C17 H2  SING N N 41 
T4I C17 H3  SING N N 42 
T4I C17 H4  SING N N 43 
T4I C22 H5  SING N N 44 
T4I C22 H6  SING N N 45 
T4I C22 H7  SING N N 46 
T4I C28 H8  SING N N 47 
T4I C1  H9  SING N N 48 
T4I C1  H10 SING N N 49 
T4I C2  H11 SING N N 50 
T4I C2  H12 SING N N 51 
T4I C3  H13 SING N N 52 
T4I C3  H14 SING N N 53 
T4I C12 H17 SING N N 54 
T4I C23 H18 SING N N 55 
T4I C23 H19 SING N N 56 
T4I C27 H20 SING N N 57 
T4I C31 H21 SING N N 58 
T4I C32 H22 SING N N 59 
T4I C33 H23 SING N N 60 
T4I C34 H24 SING N N 61 
T4I C35 H25 SING N N 62 
T4I O7  H26 SING N N 63 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
T4I InChI            InChI                1.06  "InChI=1S/C28H24N2O5/c1-16-20(26(33)25-22(31)8-5-9-23(25)32)12-13-21-24(16)27(34)30(28(35)29(21)2)15-17-10-11-18-6-3-4-7-19(18)14-17/h3-4,6-7,10-14,31H,5,8-9,15H2,1-2H3" 
T4I InChIKey         InChI                1.06  GHRJMVCPLXTDDU-UHFFFAOYSA-N                                                                                                                                               
T4I SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O"                                                                                                        
T4I SMILES           CACTVS               3.385 "CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O"                                                                                                        
T4I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccc4ccccc4c3)C(=O)C5=C(CCCC5=O)O"                                                                                                          
T4I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccc4ccccc4c3)C(=O)C5=C(CCCC5=O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           T4I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T4I "Create component" 2023-04-19 PDBJ 
T4I "Initial release"  2023-12-20 RCSB 
# 
